(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid

C32H38ClFN4O2 — CID 3010279

IUPAC(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
SMILESO=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H38ClFN4O2/c33-31-30(35-29(36-31)16-21-5-2-1-3-6-21)23-11-13-37(14-12-23)18-25-19-38(28(32(39)40)15-22-9-10-22)20-27(25)24-7-4-8-26(34)17-24/h1-8,17,22-23,25,27-28H,9-16,18-20H2,(H,35,36)(H,39,40)/t25-,27+,28+/m0/s1
InChIKeyPWRLSGHPANERCD-KJYTXNCISA-N
MW565.13 g/mol
LogP5.94
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid (PubChem CID 3010279) has the molecular formula C32H38ClFN4O2 and a molecular weight of 565.13 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
PubChem CID3010279
Molecular FormulaC32H38ClFN4O2
Molecular Weight565.13 g/mol
Exact Mass564.27
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid
SMILESO=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H38ClFN4O2/c33-31-30(35-29(36-31)16-21-5-2-1-3-6-21)23-11-13-37(14-12-23)18-25-19-38(28(32(39)40)15-22-9-10-22)20-27(25)24-7-4-8-26(34)17-24/h1-8,17,22-23,25,27-28H,9-16,18-20H2,(H,35,36)(H,39,40)/t25-,27+,28+/m0/s1
InChIKeyPWRLSGHPANERCD-KJYTXNCISA-N
XLogP5.94
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.13
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid (CID 3010279) is (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid is O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
The InChIKey is PWRLSGHPANERCD-KJYTXNCISA-N. The full InChI is InChI=1S/C32H38ClFN4O2/c33-31-30(35-29(36-31)16-21-5-2-1-3-6-21)23-11-13-37(14-12-23)18-25-19-38(28(32(39)40)15-22-9-10-22)20-27(25)24-7-4-8-26(34)17-24/h1-8,17,22-23,25,27-28H,9-16,18-20H2,(H,35,36)(H,39,40)/t25-,27+,28+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid has a molecular weight of 565.13 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-chloro-1H-imidazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 3010279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).